N-[(2R,3R)-2-hydroxy-1'-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase ID: 597288
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC2([C@H]([C@H](NC(=O)c3cnccc3)c3c2cccc3)O)CC1
• Canonical SMILES: O=C(c1cccnc1)N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C25H27N3O5/c1-16-21(33-14-13-32-16)24(31)28-11-8-25(9-12-28)19-7-3-2-6-18(19)20(22(25)29)27-23(30)17-5-4-10-26-15-17/h2-7,10,15,20,22,29H,8-9,11-14H2,1H3,(H,27,30)/t20-,22+/m1/s1
• InChIKey: CYJHKLQZNVJSOV-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-hydroxy-1'-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-2-hydroxy-1'-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• Synonyms: N-{(2R*,3R*)-2-hydroxy-1'-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.160525
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.0052945036
• LogD (pH = 7.4): 0.010282534
• Log P: 0.010347281
• Molar Refractivity: 123.0422 cm^3
• Polarizability: 46.610115 Å^3
• Polar Surface Area: 100.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.74
• LOG S: -5.05
• Polar Surface Area: 100.99 Å^2
• Rotatable Bonds: 3